Try beta.chemspider
- 7 of 7 defined stereocentres
(2R,3R,4bS,6aS,12bS,12cR,14aS)-2-Isopropenyl-12b,12c-dimethyl-10-(2-methyl-3-buten-2-yl)-2,3,5,6,6a,7,12,12b,12c,13,14,14a-dodecahydro-4bH-chromeno[5',6':6,7]indeno[1,2-b]indole-3,4b-diol
CC(=C)[C@@H]1[C@@H](C=C2[C@@H](O1)CC[C@]3([C@]2(CC[C@@H]4[C@@]3(c5c(c6ccc(cc6[nH]5)C(C)(C)C=C)C4)C)O)C)O
InChI=1S/C32H41NO3/c1-8-29(4,5)19-9-10-21-22-15-20-11-14-32(35)23-17-25(34)27(18(2)3)36-26(23)12-13-30(32,6)31(20,7)28(22)33-24(21)16-19/h8-10,16-17,20,25-27,33-35H,1-2,11-15H2,3-7H3/t20-,25+,26-,27+,30+,31+,32+/m0/s1
XPYLFGPDHCCOLE-IDNFIPLESA-N
CSID:10256272, http://www.chemspider.com/Chemical-Structure.10256272.html (accessed 00:30, Jun 28, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.15 (Adapted Stein & Brown method) Melting Pt (deg C): 260.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.43E-017 (Modified Grain method) Subcooled liquid VP: 2.82E-014 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.001929 log Kow used: 6.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.050168 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.472E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.61 (KowWin est) Log Kaw used: -11.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.855 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3543 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3494 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5815 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1688 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1947 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.76E-012 Pa (2.82E-014 mm Hg) Log Koa (Koawin est ): 17.855 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.98E+005 Octanol/air (Koa) model: 1.76E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 414.7988 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.566 Min Ozone Reaction: OVERALL Ozone Rate Constant = 8.768750 E-17 cm3/molecule-sec Half-Life = 0.131 Days (at 7E11 mol/cm3) Half-Life = 3.137 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.952E+005 Log Koc: 5.290 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.393 (BCF = 2.47e+004) log Kow used: 6.61 (estimated) Volatilization from Water: Henry LC: 1.39E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.302E+009 hours (3.876E+008 days) Half-Life from Model Lake : 1.015E+011 hours (4.228E+009 days) Removal In Wastewater Treatment: Total removal: 93.57 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.79 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00238 0.517 1000 Water 0.981 4.32e+003 1000 Soil 41.8 8.64e+003 1000 Sediment 57.2 3.89e+004 0 Persistence Time: 1.01e+004 hr
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